Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67524
Common Name:	4,4'-Sulfonyldiphenol
Systematic Name:	4-(4-hydroxyphenyl)sulfonylphenol
RefMet Name:	4,4'-Sulfonyldiphenol
Synonyms:	Bisphenol S; Bis(4-hydroxyphenyl) sulfone; 4-Hydroxyphenyl sulfone; 4,4'-Sulfonylbisphenol [PubChem Synonyms]
Exact Mass:	250.0300 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C12H10O4S
InChIKey:	VPWNQTHUCYMVMZ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonyl compounds [C0004233]
ClassyFire direct parent:	Benzenesulfonyl compounds [C0004233]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1O)S(=O)(=O)c1ccc(cc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6626
HMDB ID:	HMDB0240712
KEGG ID:	C14216
EPA CompTox DB:	DTXCID602409
Plant Metabolite Hub(Pmhub):	MS000004578

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y